data_H8M # _chem_comp.id H8M _chem_comp.name "(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LY266097 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-15 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 370.873 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H8M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6DS0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal H8M CAA C1 C 0 1 N N N 16.420 24.154 11.230 6.428 2.124 0.949 CAA H8M 1 H8M CAB C2 C 0 1 N N N 19.388 23.340 13.439 5.309 -1.766 -1.491 CAB H8M 2 H8M CAC C3 C 0 1 N N N 24.441 12.131 7.854 -7.792 -0.547 -0.121 CAC H8M 3 H8M CAE C4 C 0 1 Y N N 17.909 20.510 9.601 2.446 1.962 0.048 CAE H8M 4 H8M CAF C5 C 0 1 Y N N 17.463 21.841 9.726 3.795 1.993 0.348 CAF H8M 5 H8M CAG C6 C 0 1 Y N N 23.728 13.365 9.974 -6.217 1.254 -0.818 CAG H8M 6 H8M CAH C7 C 0 1 Y N N 23.059 14.490 10.578 -4.970 1.843 -0.933 CAH H8M 7 H8M CAI C8 C 0 1 Y N N 23.139 14.300 7.752 -5.355 -0.688 0.327 CAI H8M 8 H8M CAJ C9 C 0 1 N N N 20.961 18.654 6.638 -0.965 -1.607 1.945 CAJ H8M 9 H8M CAK C10 C 0 1 N N N 21.403 17.170 6.552 -2.373 -1.816 1.371 CAK H8M 10 H8M CAL C11 C 0 1 N N N 19.520 18.602 10.158 0.378 0.751 -0.672 CAL H8M 11 H8M CAQ C12 C 0 1 Y N N 23.763 13.276 8.529 -6.401 0.025 -0.206 CAQ H8M 12 H8M CAR C13 C 0 1 Y N N 19.032 20.073 10.314 1.849 0.779 -0.345 CAR H8M 13 H8M CAS C14 C 0 1 Y N N 19.718 20.973 11.152 2.599 -0.380 -0.439 CAS H8M 14 H8M CAT C15 C 0 1 Y N N 18.142 22.732 10.563 4.553 0.836 0.256 CAT H8M 15 H8M CAU C16 C 0 1 Y N N 21.736 16.638 7.892 -2.771 -0.558 0.643 CAU H8M 16 H8M CAV C17 C 0 1 Y N N 19.269 22.303 11.276 3.953 -0.355 -0.140 CAV H8M 17 H8M CAW C18 C 0 1 Y N N 21.344 17.307 9.077 -1.891 0.404 0.279 CAW H8M 18 H8M CAX C19 C 0 1 Y N N 22.479 15.440 9.785 -3.889 1.140 -0.406 CAX H8M 19 H8M CAY C20 C 0 1 Y N N 22.508 15.362 8.386 -4.082 -0.121 0.216 CAY H8M 20 H8M CAZ C21 C 0 1 N N S 20.589 18.583 9.079 -0.411 0.315 0.565 CAZ H8M 21 H8M NAM N1 N 0 1 N N N 19.977 18.795 7.766 -0.082 -1.082 0.894 NAM H8M 22 H8M NAN N2 N 0 1 Y N N 21.814 16.555 10.026 -2.554 1.423 -0.348 NAN H8M 23 H8M OAO O1 O 0 1 N N N 17.698 24.040 10.679 5.880 0.866 0.551 OAO H8M 24 H8M OAP O2 O 0 1 N N N 19.958 23.213 12.125 4.692 -1.493 -0.231 OAP H8M 25 H8M CLAD CL1 CL 0 0 N N N 21.110 20.447 12.036 1.846 -1.864 -0.932 CLAD H8M 26 H8M H1 H1 H 0 1 N N N 16.139 25.216 11.289 6.290 2.851 0.149 H1 H8M 27 H8M H2 H2 H 0 1 N N N 15.698 23.619 10.595 5.921 2.473 1.849 H2 H8M 28 H8M H3 H3 H 0 1 N N N 16.416 23.717 12.239 7.492 2.008 1.155 H3 H8M 29 H8M H4 H4 H 0 1 N N N 19.978 24.058 14.027 4.542 -1.852 -2.260 H4 H8M 30 H8M H5 H5 H 0 1 N N N 18.351 23.698 13.356 5.989 -0.953 -1.746 H5 H8M 31 H8M H6 H6 H 0 1 N N N 19.399 22.360 13.939 5.867 -2.700 -1.428 H6 H8M 32 H8M H7 H7 H 0 1 N N N 25.497 12.382 7.677 -8.267 -0.214 0.802 H7 H8M 33 H8M H8 H8 H 0 1 N N N 24.379 11.239 8.495 -8.378 -0.206 -0.975 H8 H8M 34 H8M H9 H9 H 0 1 N N N 23.946 11.927 6.893 -7.738 -1.636 -0.130 H9 H8M 35 H8M H10 H10 H 0 1 N N N 17.383 19.825 8.953 1.856 2.864 0.124 H10 H8M 36 H8M H11 H11 H 0 1 N N N 16.596 22.173 9.175 4.259 2.919 0.655 H11 H8M 37 H8M H12 H12 H 0 1 N N N 24.193 12.606 10.585 -7.077 1.772 -1.216 H12 H8M 38 H8M H13 H13 H 0 1 N N N 23.016 14.582 11.653 -4.840 2.803 -1.410 H13 H8M 39 H8M H14 H14 H 0 1 N N N 23.158 14.248 6.673 -5.509 -1.641 0.810 H14 H8M 40 H8M H15 H15 H 0 1 N N N 21.837 19.291 6.828 -1.010 -0.897 2.770 H15 H8M 41 H8M H16 H16 H 0 1 N N N 20.487 18.955 5.692 -0.574 -2.559 2.305 H16 H8M 42 H8M H17 H17 H 0 1 N N N 20.584 16.575 6.122 -2.367 -2.657 0.678 H17 H8M 43 H8M H18 H18 H 0 1 N N N 22.289 17.095 5.905 -3.076 -2.011 2.181 H18 H8M 44 H8M H19 H19 H 0 1 N N N 18.679 17.957 9.864 0.055 1.746 -0.976 H19 H8M 45 H8M H20 H20 H 0 1 N N N 19.941 18.244 11.109 0.200 0.046 -1.484 H20 H8M 46 H8M H21 H21 H 0 1 N N N 21.292 19.405 9.280 -0.161 0.961 1.406 H21 H8M 47 H8M H22 H22 H 0 1 N N N 19.589 19.716 7.739 0.888 -1.172 1.158 H22 H8M 48 H8M H24 H24 H 0 1 N N N 21.667 16.831 10.976 -2.138 2.226 -0.700 H24 H8M 49 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal H8M CAK CAJ SING N N 1 H8M CAK CAU SING N N 2 H8M CAJ NAM SING N N 3 H8M CAI CAY DOUB Y N 4 H8M CAI CAQ SING Y N 5 H8M NAM CAZ SING N N 6 H8M CAC CAQ SING N N 7 H8M CAU CAY SING Y N 8 H8M CAU CAW DOUB Y N 9 H8M CAY CAX SING Y N 10 H8M CAQ CAG DOUB Y N 11 H8M CAW CAZ SING N N 12 H8M CAW NAN SING Y N 13 H8M CAZ CAL SING N N 14 H8M CAE CAF DOUB Y N 15 H8M CAE CAR SING Y N 16 H8M CAF CAT SING Y N 17 H8M CAX NAN SING Y N 18 H8M CAX CAH DOUB Y N 19 H8M CAG CAH SING Y N 20 H8M CAL CAR SING N N 21 H8M CAR CAS DOUB Y N 22 H8M CAT OAO SING N N 23 H8M CAT CAV DOUB Y N 24 H8M OAO CAA SING N N 25 H8M CAS CAV SING Y N 26 H8M CAS CLAD SING N N 27 H8M CAV OAP SING N N 28 H8M OAP CAB SING N N 29 H8M CAA H1 SING N N 30 H8M CAA H2 SING N N 31 H8M CAA H3 SING N N 32 H8M CAB H4 SING N N 33 H8M CAB H5 SING N N 34 H8M CAB H6 SING N N 35 H8M CAC H7 SING N N 36 H8M CAC H8 SING N N 37 H8M CAC H9 SING N N 38 H8M CAE H10 SING N N 39 H8M CAF H11 SING N N 40 H8M CAG H12 SING N N 41 H8M CAH H13 SING N N 42 H8M CAI H14 SING N N 43 H8M CAJ H15 SING N N 44 H8M CAJ H16 SING N N 45 H8M CAK H17 SING N N 46 H8M CAK H18 SING N N 47 H8M CAL H19 SING N N 48 H8M CAL H20 SING N N 49 H8M CAZ H21 SING N N 50 H8M NAM H22 SING N N 51 H8M NAN H24 SING N N 52 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor H8M SMILES ACDLabs 12.01 "COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl" H8M InChI InChI 1.03 "InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1" H8M InChIKey InChI 1.03 NJLHHCITDFZZSE-KRWDZBQOSA-N H8M SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC" H8M SMILES CACTVS 3.385 "COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC" H8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC" H8M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4Cl)OC)OC" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier H8M "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline" H8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H8M "Create component" 2018-06-15 RCSB H8M "Initial release" 2018-08-29 RCSB H8M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H8M _pdbx_chem_comp_synonyms.name LY266097 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##